diff --git a/.github/workflows/test.yaml b/.github/workflows/test.yaml
index 0e0495b..88b2744 100644
--- a/.github/workflows/test.yaml
+++ b/.github/workflows/test.yaml
@@ -30,5 +30,8 @@ jobs:
pip install "pynanoflann@git+https://github.com/dwastberg/pynanoflann#egg=af434039ae14bedcbb838a7808924d6689274168"
- name: Run tests
+ env:
+ PREFECT_API_KEY: ${{ secrets.PREFECT_API_KEY }}
+ PREFECT_API_URL: ${{ secrets.PREFECT_API_URL }}
run: |
pytest -v tests
\ No newline at end of file
diff --git a/mlip_arena/tasks/combustion/H256O128.extxyz b/mlip_arena/tasks/combustion/H256O128.extxyz
index 9105354..59fcd94 100644
--- a/mlip_arena/tasks/combustion/H256O128.extxyz
+++ b/mlip_arena/tasks/combustion/H256O128.extxyz
@@ -1,386 +1,386 @@
384
Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 Built=T with=T Packmol=T pbc="T T T"
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diff --git a/mlip_arena/tasks/combustion/water.ipynb b/mlip_arena/tasks/combustion/water.ipynb
index 5a39e4e..e890f7c 100644
--- a/mlip_arena/tasks/combustion/water.ipynb
+++ b/mlip_arena/tasks/combustion/water.ipynb
@@ -34,7 +34,7 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 3,
"metadata": {},
"outputs": [],
"source": [
@@ -49,7 +49,7 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 4,
"metadata": {},
"outputs": [],
"source": [
@@ -60,7 +60,7 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 5,
"metadata": {},
"outputs": [],
"source": [
@@ -78,9 +78,17 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 6,
"metadata": {},
- "outputs": [],
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "Atoms(symbols='H256O128', pbc=True, cell=[30.0, 30.0, 30.0])\n"
+ ]
+ }
+ ],
"source": [
"tolerance = 2.0\n",
"input_gen = PackmolBoxGen(\n",
@@ -136,7 +144,7 @@
},
{
"cell_type": "code",
- "execution_count": 5,
+ "execution_count": 3,
"metadata": {},
"outputs": [
{
@@ -155,7 +163,7 @@
"source ~/.bashrc\n",
"module load python\n",
"source activate /pscratch/sd/c/cyrusyc/.conda/mlip-arena\n",
- "/pscratch/sd/c/cyrusyc/.conda/mlip-arena/bin/python -m distributed.cli.dask_worker tcp://128.55.64.19:34913 --name dummy-name --nthreads 1 --memory-limit 59.60GiB --nanny --death-timeout 60\n",
+ "/pscratch/sd/c/cyrusyc/.conda/mlip-arena/bin/python -m distributed.cli.dask_worker tcp://128.55.64.19:39737 --name dummy-name --nthreads 1 --memory-limit 59.60GiB --nanny --death-timeout 60\n",
"\n"
]
},
@@ -165,8 +173,10 @@
"text": [
"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/node.py:182: UserWarning: Port 8787 is already in use.\n",
"Perhaps you already have a cluster running?\n",
- "Hosting the HTTP server on port 38239 instead\n",
- " warnings.warn(\n"
+ "Hosting the HTTP server on port 38693 instead\n",
+ " warnings.warn(\n",
+ "2024-10-08 03:30:05,696 - distributed.scheduler - ERROR - Task run-b8e0881eb1e8959f855ada9515884ada marked as failed because 4 workers died while trying to run it\n",
+ "2024-10-08 03:30:05,723 - distributed.scheduler - ERROR - Task run-3307095fc41590db704148cc499bad14 marked as failed because 4 workers died while trying to run it\n"
]
}
],
@@ -230,7 +240,7 @@
},
{
"cell_type": "code",
- "execution_count": 6,
+ "execution_count": 4,
"metadata": {},
"outputs": [],
"source": [
@@ -250,7 +260,7 @@
" total_time=1000_000,\n",
" temperature=[300, 3000, 3000, 300],\n",
" pressure=None,\n",
- " mb_velocity_seed=0,\n",
+ " md_velocity_seed=0,\n",
" traj_file=Path(REGISTRY[model.name][\"family\"])\n",
" / f\"{model.name}_{atoms.get_chemical_formula()}.traj\",\n",
" traj_interval=1000,\n",
@@ -264,7 +274,7 @@
},
{
"cell_type": "code",
- "execution_count": 7,
+ "execution_count": 5,
"metadata": {
"tags": []
},
@@ -272,24 +282,11 @@
{
"data": {
"text/html": [
- "14:50:51.449 | INFO | prefect.engine - Created flow run 'liberal-beetle' for flow 'combustion'\n",
- "
\n"
- ],
- "text/plain": [
- "14:50:51.449 | \u001b[36mINFO\u001b[0m | prefect.engine - Created flow run\u001b[35m 'liberal-beetle'\u001b[0m for flow\u001b[1;35m 'combustion'\u001b[0m\n"
- ]
- },
- "metadata": {},
- "output_type": "display_data"
- },
- {
- "data": {
- "text/html": [
- "14:50:51.453 | INFO | Flow run 'liberal-beetle' - View at https://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/flow-runs/flow-run/4803afc0-0472-4cf3-8d76-794fc218e2c3\n",
+ "01:25:41.097 | INFO | prefect.engine - Created flow run 'green-turaco' for flow 'combustion'\n",
"\n"
],
"text/plain": [
- "14:50:51.453 | \u001b[36mINFO\u001b[0m | Flow run\u001b[35m 'liberal-beetle'\u001b[0m - View at \u001b[94mhttps://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/flow-runs/flow-run/4803afc0-0472-4cf3-8d76-794fc218e2c3\u001b[0m\n"
+ "01:25:41.097 | \u001b[36mINFO\u001b[0m | prefect.engine - Created flow run\u001b[35m 'green-turaco'\u001b[0m for flow\u001b[1;35m 'combustion'\u001b[0m\n"
]
},
"metadata": {},
@@ -298,11 +295,11 @@
{
"data": {
"text/html": [
- "14:50:51.454 | INFO | prefect.task_runner.dask - Connecting to an existing Dask cluster at tcp://128.55.64.19:34913\n",
+ "01:25:41.101 | INFO | prefect.engine - View at https://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/runs/flow-run/784dc0e0-9f4f-4320-8bfa-4c5e8d3b35fb\n",
"\n"
],
"text/plain": [
- "14:50:51.454 | \u001b[36mINFO\u001b[0m | prefect.task_runner.dask - Connecting to an existing Dask cluster at tcp://128.55.64.19:34913\n"
+ "01:25:41.101 | \u001b[36mINFO\u001b[0m | prefect.engine - View at \u001b[94mhttps://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/runs/flow-run/784dc0e0-9f4f-4320-8bfa-4c5e8d3b35fb\u001b[0m\n"
]
},
"metadata": {},
@@ -311,11 +308,11 @@
{
"data": {
"text/html": [
- "14:50:51.460 | INFO | prefect.task_runner.dask - The Dask dashboard is available at http://128.55.64.19:38239/status\n",
+ "01:25:41.409 | INFO | prefect.task_runner.dask - Connecting to existing Dask cluster SLURMCluster(91d5c261, 'tcp://128.55.64.19:39737', workers=0, threads=0, memory=0 B)\n",
"\n"
],
"text/plain": [
- "14:50:51.460 | \u001b[36mINFO\u001b[0m | prefect.task_runner.dask - The Dask dashboard is available at \u001b[94mhttp://128.55.64.19:38239/status\u001b[0m\n"
+ "01:25:41.409 | \u001b[36mINFO\u001b[0m | prefect.task_runner.dask - Connecting to existing Dask cluster SLURMCluster(91d5c261, 'tcp://128.55.64.19:39737', workers=0, threads=0, memory=0 B)\n"
]
},
"metadata": {},
@@ -324,77 +321,63 @@
{
"data": {
"text/html": [
- "14:50:51.876 | ERROR | Flow run 'liberal-beetle' - Encountered exception during execution:\n",
+ "03:30:05.739 | ERROR | Flow run 'green-turaco' - Encountered exception during execution: KilledWorker('run-3307095fc41590db704148cc499bad14', <WorkerState 'tcp://128.55.65.2:37007', name: SLURMCluster-1, status: closed, memory: 0, processing: 0>, 3)\n",
"Traceback (most recent call last):\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/utilities/callables.py\", line 50, in get_call_parameters\n",
- " bound_signature = inspect.signature(fn).bind(*call_args, **call_kwargs)\n",
- " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/inspect.py\", line 3212, in bind\n",
- " return self._bind(args, kwargs)\n",
- " ^^^^^^^^^^^^^^^^^^^^^^^^\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/inspect.py\", line 3201, in _bind\n",
- " raise TypeError(\n",
- "TypeError: got an unexpected keyword argument 'mb_velocity_seed'\n",
- "\n",
- "During handling of the above exception, another exception occurred:\n",
- "\n",
- "Traceback (most recent call last):\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py\", line 867, in orchestrate_flow_run\n",
- " result = await flow_call.aresult()\n",
- " ^^^^^^^^^^^^^^^^^^^^^^^^^\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 327, in aresult\n",
- " return await asyncio.wrap_future(self.future)\n",
- " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 352, in _run_sync\n",
- " result = self.fn(*self.args, **self.kwargs)\n",
- " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
- " File \"/tmp/ipykernel_997512/1920202683.py\", line 6, in combustion\n",
- " future = MD.submit(\n",
- " ^^^^^^^^^^\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/tasks.py\", line 811, in submit\n",
- " parameters = get_call_parameters(self.fn, args, kwargs)\n",
- " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/utilities/callables.py\", line 52, in get_call_parameters\n",
- " raise ParameterBindError.from_bind_failure(fn, exc, call_args, call_kwargs)\n",
- "prefect.exceptions.ParameterBindError: Error binding parameters for function 'run': got an unexpected keyword argument 'mb_velocity_seed'.\n",
- "Function 'run' has signature 'atoms: 'Atoms', calculator_name: 'str | MLIPEnum', calculator_kwargs: 'dict | None', dispersion: 'str | None' = None, dispersion_kwargs: 'dict | None' = None, device: 'str | None' = None, ensemble: \"Literal['nve', 'nvt', 'npt']\" = 'nvt', dynamics: 'str | MolecularDynamics' = 'langevin', time_step: 'float | None' = None, total_time: 'float' = 1000, temperature: 'float | Sequence | np.ndarray | None' = 300.0, pressure: 'float | Sequence | np.ndarray | None' = None, ase_md_kwargs: 'dict | None' = None, md_velocity_seed: 'int | None' = None, zero_linear_momentum: 'bool' = True, zero_angular_momentum: 'bool' = True, traj_file: 'str | Path | None' = None, traj_interval: 'int' = 1, restart: 'bool' = True' but received args: () and kwargs: ['atoms', 'calculator_name', 'calculator_kwargs', 'ensemble', 'dynamics', 'time_step', 'ase_md_kwargs', 'total_time', 'temperature', 'pressure', 'mb_velocity_seed', 'traj_file', 'traj_interval', 'restart'].\n",
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py\", line 652, in run_context\n",
+ " yield self\n",
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py\", line 696, in run_flow_sync\n",
+ " engine.call_flow_fn()\n",
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py\", line 675, in call_flow_fn\n",
+ " result = call_with_parameters(self.flow.fn, self.parameters)\n",
+ " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/utilities/callables.py\", line 206, in call_with_parameters\n",
+ " return fn(*args, **kwargs)\n",
+ " ^^^^^^^^^^^^^^^^^^^\n",
+ " File \"/tmp/ipykernel_892374/2043615938.py\", line 26, in combustion\n",
+ " return [future.result() for future in futures]\n",
+ " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
+ " File \"/tmp/ipykernel_892374/2043615938.py\", line 26, in <listcomp>\n",
+ " return [future.result() for future in futures]\n",
+ " ^^^^^^^^^^^^^^^\n",
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect_dask/task_runners.py\", line 132, in result\n",
+ " future_result = self._wrapped_future.result(timeout=timeout)\n",
+ " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py\", line 328, in result\n",
+ " return self.client.sync(self._result, callback_timeout=timeout)\n",
+ " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py\", line 336, in _result\n",
+ " raise exc.with_traceback(tb)\n",
+ "distributed.scheduler.KilledWorker: Attempted to run task 'run-3307095fc41590db704148cc499bad14' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.65.2:37007. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see https://distributed.dask.org/en/stable/killed.html.\n",
"\n"
],
"text/plain": [
- "14:50:51.876 | \u001b[38;5;160mERROR\u001b[0m | Flow run\u001b[35m 'liberal-beetle'\u001b[0m - Encountered exception during execution:\n",
- "Traceback (most recent call last):\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/utilities/callables.py\", line 50, in get_call_parameters\n",
- " bound_signature = inspect.signature(fn).bind(*call_args, **call_kwargs)\n",
- " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/inspect.py\", line 3212, in bind\n",
- " return self._bind(args, kwargs)\n",
- " ^^^^^^^^^^^^^^^^^^^^^^^^\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/inspect.py\", line 3201, in _bind\n",
- " raise TypeError(\n",
- "TypeError: got an unexpected keyword argument 'mb_velocity_seed'\n",
- "\n",
- "During handling of the above exception, another exception occurred:\n",
- "\n",
+ "03:30:05.739 | \u001b[38;5;160mERROR\u001b[0m | Flow run\u001b[35m 'green-turaco'\u001b[0m - Encountered exception during execution: KilledWorker('run-3307095fc41590db704148cc499bad14', , 3)\n",
"Traceback (most recent call last):\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py\", line 867, in orchestrate_flow_run\n",
- " result = await flow_call.aresult()\n",
- " ^^^^^^^^^^^^^^^^^^^^^^^^^\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 327, in aresult\n",
- " return await asyncio.wrap_future(self.future)\n",
- " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py\", line 352, in _run_sync\n",
- " result = self.fn(*self.args, **self.kwargs)\n",
- " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
- " File \"/tmp/ipykernel_997512/1920202683.py\", line 6, in combustion\n",
- " future = MD.submit(\n",
- " ^^^^^^^^^^\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/tasks.py\", line 811, in submit\n",
- " parameters = get_call_parameters(self.fn, args, kwargs)\n",
- " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
- " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/utilities/callables.py\", line 52, in get_call_parameters\n",
- " raise ParameterBindError.from_bind_failure(fn, exc, call_args, call_kwargs)\n",
- "prefect.exceptions.ParameterBindError: Error binding parameters for function 'run': got an unexpected keyword argument 'mb_velocity_seed'.\n",
- "Function 'run' has signature 'atoms: 'Atoms', calculator_name: 'str | MLIPEnum', calculator_kwargs: 'dict | None', dispersion: 'str | None' = None, dispersion_kwargs: 'dict | None' = None, device: 'str | None' = None, ensemble: \"Literal['nve', 'nvt', 'npt']\" = 'nvt', dynamics: 'str | MolecularDynamics' = 'langevin', time_step: 'float | None' = None, total_time: 'float' = 1000, temperature: 'float | Sequence | np.ndarray | None' = 300.0, pressure: 'float | Sequence | np.ndarray | None' = None, ase_md_kwargs: 'dict | None' = None, md_velocity_seed: 'int | None' = None, zero_linear_momentum: 'bool' = True, zero_angular_momentum: 'bool' = True, traj_file: 'str | Path | None' = None, traj_interval: 'int' = 1, restart: 'bool' = True' but received args: () and kwargs: ['atoms', 'calculator_name', 'calculator_kwargs', 'ensemble', 'dynamics', 'time_step', 'ase_md_kwargs', 'total_time', 'temperature', 'pressure', 'mb_velocity_seed', 'traj_file', 'traj_interval', 'restart'].\n"
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py\", line 652, in run_context\n",
+ " yield self\n",
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py\", line 696, in run_flow_sync\n",
+ " engine.call_flow_fn()\n",
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py\", line 675, in call_flow_fn\n",
+ " result = call_with_parameters(self.flow.fn, self.parameters)\n",
+ " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/utilities/callables.py\", line 206, in call_with_parameters\n",
+ " return fn(*args, **kwargs)\n",
+ " ^^^^^^^^^^^^^^^^^^^\n",
+ " File \"/tmp/ipykernel_892374/2043615938.py\", line 26, in combustion\n",
+ " return [future.result() for future in futures]\n",
+ " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
+ " File \"/tmp/ipykernel_892374/2043615938.py\", line 26, in \n",
+ " return [future.result() for future in futures]\n",
+ " ^^^^^^^^^^^^^^^\n",
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect_dask/task_runners.py\", line 132, in result\n",
+ " future_result = self._wrapped_future.result(timeout=timeout)\n",
+ " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py\", line 328, in result\n",
+ " return self.client.sync(self._result, callback_timeout=timeout)\n",
+ " ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n",
+ " File \"/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py\", line 336, in _result\n",
+ " raise exc.with_traceback(tb)\n",
+ "distributed.scheduler.KilledWorker: Attempted to run task 'run-3307095fc41590db704148cc499bad14' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.65.2:37007. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\n"
]
},
"metadata": {},
@@ -403,47 +386,38 @@
{
"data": {
"text/html": [
- "14:50:52.106 | ERROR | Flow run 'liberal-beetle' - Finished in state Failed('Flow run encountered an exception. ParameterBindError: Error binding parameters for function \\'run\\': got an unexpected keyword argument \\'mb_velocity_seed\\'.\\nFunction \\'run\\' has signature \\'atoms: \\'Atoms\\', calculator_name: \\'str | MLIPEnum\\', calculator_kwargs: \\'dict | None\\', dispersion: \\'str | None\\' = None, dispersion_kwargs: \\'dict | None\\' = None, device: \\'str | None\\' = None, ensemble: \"Literal[\\'nve\\', \\'nvt\\', \\'npt\\']\" = \\'nvt\\', dynamics: \\'str | MolecularDynamics\\' = \\'langevin\\', time_step: \\'float | None\\' = None, total_time: \\'float\\' = 1000, temperature: \\'float | Sequence | np.ndarray | None\\' = 300.0, pressure: \\'float | Sequence | np.ndarray | None\\' = None, ase_md_kwargs: \\'dict | None\\' = None, md_velocity_seed: \\'int | None\\' = None, zero_linear_momentum: \\'bool\\' = True, zero_angular_momentum: \\'bool\\' = True, traj_file: \\'str | Path | None\\' = None, traj_interval: \\'int\\' = 1, restart: \\'bool\\' = True\\' but received args: () and kwargs: [\\'atoms\\', \\'calculator_name\\', \\'calculator_kwargs\\', \\'ensemble\\', \\'dynamics\\', \\'time_step\\', \\'ase_md_kwargs\\', \\'total_time\\', \\'temperature\\', \\'pressure\\', \\'mb_velocity_seed\\', \\'traj_file\\', \\'traj_interval\\', \\'restart\\'].')\n",
+ "03:30:06.504 | ERROR | Flow run 'green-turaco' - Finished in state Failed(\"Flow run encountered an exception: KilledWorker: Attempted to run task 'run-3307095fc41590db704148cc499bad14' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.65.2:37007. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see https://distributed.dask.org/en/stable/killed.html.\")\n",
"\n"
],
"text/plain": [
- "14:50:52.106 | \u001b[38;5;160mERROR\u001b[0m | Flow run\u001b[35m 'liberal-beetle'\u001b[0m - Finished in state \u001b[38;5;160mFailed\u001b[0m('Flow run encountered an exception. ParameterBindError: Error binding parameters for function \\'run\\': got an unexpected keyword argument \\'mb_velocity_seed\\'.\\nFunction \\'run\\' has signature \\'atoms: \\'Atoms\\', calculator_name: \\'str | MLIPEnum\\', calculator_kwargs: \\'dict | None\\', dispersion: \\'str | None\\' = None, dispersion_kwargs: \\'dict | None\\' = None, device: \\'str | None\\' = None, ensemble: \"Literal[\\'nve\\', \\'nvt\\', \\'npt\\']\" = \\'nvt\\', dynamics: \\'str | MolecularDynamics\\' = \\'langevin\\', time_step: \\'float | None\\' = None, total_time: \\'float\\' = 1000, temperature: \\'float | Sequence | np.ndarray | None\\' = 300.0, pressure: \\'float | Sequence | np.ndarray | None\\' = None, ase_md_kwargs: \\'dict | None\\' = None, md_velocity_seed: \\'int | None\\' = None, zero_linear_momentum: \\'bool\\' = True, zero_angular_momentum: \\'bool\\' = True, traj_file: \\'str | Path | None\\' = None, traj_interval: \\'int\\' = 1, restart: \\'bool\\' = True\\' but received args: () and kwargs: [\\'atoms\\', \\'calculator_name\\', \\'calculator_kwargs\\', \\'ensemble\\', \\'dynamics\\', \\'time_step\\', \\'ase_md_kwargs\\', \\'total_time\\', \\'temperature\\', \\'pressure\\', \\'mb_velocity_seed\\', \\'traj_file\\', \\'traj_interval\\', \\'restart\\'].')\n"
+ "03:30:06.504 | \u001b[38;5;160mERROR\u001b[0m | Flow run\u001b[35m 'green-turaco'\u001b[0m - Finished in state \u001b[38;5;160mFailed\u001b[0m(\"Flow run encountered an exception: KilledWorker: Attempted to run task 'run-3307095fc41590db704148cc499bad14' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.65.2:37007. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see \u001b[94mhttps://distributed.dask.org/en/stable/killed.html.\u001b[0m\")\n"
]
},
"metadata": {},
"output_type": "display_data"
},
{
- "ename": "ParameterBindError",
- "evalue": "Error binding parameters for function 'run': got an unexpected keyword argument 'mb_velocity_seed'.\nFunction 'run' has signature 'atoms: 'Atoms', calculator_name: 'str | MLIPEnum', calculator_kwargs: 'dict | None', dispersion: 'str | None' = None, dispersion_kwargs: 'dict | None' = None, device: 'str | None' = None, ensemble: \"Literal['nve', 'nvt', 'npt']\" = 'nvt', dynamics: 'str | MolecularDynamics' = 'langevin', time_step: 'float | None' = None, total_time: 'float' = 1000, temperature: 'float | Sequence | np.ndarray | None' = 300.0, pressure: 'float | Sequence | np.ndarray | None' = None, ase_md_kwargs: 'dict | None' = None, md_velocity_seed: 'int | None' = None, zero_linear_momentum: 'bool' = True, zero_angular_momentum: 'bool' = True, traj_file: 'str | Path | None' = None, traj_interval: 'int' = 1, restart: 'bool' = True' but received args: () and kwargs: ['atoms', 'calculator_name', 'calculator_kwargs', 'ensemble', 'dynamics', 'time_step', 'ase_md_kwargs', 'total_time', 'temperature', 'pressure', 'mb_velocity_seed', 'traj_file', 'traj_interval', 'restart'].",
+ "ename": "KilledWorker",
+ "evalue": "Attempted to run task 'run-3307095fc41590db704148cc499bad14' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.65.2:37007. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see https://distributed.dask.org/en/stable/killed.html.",
"output_type": "error",
"traceback": [
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
- "\u001b[0;31mTypeError\u001b[0m Traceback (most recent call last)",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/utilities/callables.py:50\u001b[0m, in \u001b[0;36mget_call_parameters\u001b[0;34m(fn, call_args, call_kwargs, apply_defaults)\u001b[0m\n\u001b[1;32m 49\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m---> 50\u001b[0m bound_signature \u001b[38;5;241m=\u001b[39m \u001b[43minspect\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43msignature\u001b[49m\u001b[43m(\u001b[49m\u001b[43mfn\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mbind\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mcall_args\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mcall_kwargs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 51\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m \u001b[38;5;167;01mTypeError\u001b[39;00m \u001b[38;5;28;01mas\u001b[39;00m exc:\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/inspect.py:3212\u001b[0m, in \u001b[0;36mSignature.bind\u001b[0;34m(self, *args, **kwargs)\u001b[0m\n\u001b[1;32m 3208\u001b[0m \u001b[38;5;250m\u001b[39m\u001b[38;5;124;03m\"\"\"Get a BoundArguments object, that maps the passed `args`\u001b[39;00m\n\u001b[1;32m 3209\u001b[0m \u001b[38;5;124;03mand `kwargs` to the function's signature. Raises `TypeError`\u001b[39;00m\n\u001b[1;32m 3210\u001b[0m \u001b[38;5;124;03mif the passed arguments can not be bound.\u001b[39;00m\n\u001b[1;32m 3211\u001b[0m \u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[0;32m-> 3212\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_bind\u001b[49m\u001b[43m(\u001b[49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/inspect.py:3201\u001b[0m, in \u001b[0;36mSignature._bind\u001b[0;34m(self, args, kwargs, partial)\u001b[0m\n\u001b[1;32m 3200\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m-> 3201\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mTypeError\u001b[39;00m(\n\u001b[1;32m 3202\u001b[0m \u001b[38;5;124m'\u001b[39m\u001b[38;5;124mgot an unexpected keyword argument \u001b[39m\u001b[38;5;132;01m{arg!r}\u001b[39;00m\u001b[38;5;124m'\u001b[39m\u001b[38;5;241m.\u001b[39mformat(\n\u001b[1;32m 3203\u001b[0m arg\u001b[38;5;241m=\u001b[39m\u001b[38;5;28mnext\u001b[39m(\u001b[38;5;28miter\u001b[39m(kwargs))))\n\u001b[1;32m 3205\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_bound_arguments_cls(\u001b[38;5;28mself\u001b[39m, arguments)\n",
- "\u001b[0;31mTypeError\u001b[0m: got an unexpected keyword argument 'mb_velocity_seed'",
- "\nDuring handling of the above exception, another exception occurred:\n",
- "\u001b[0;31mParameterBindError\u001b[0m Traceback (most recent call last)",
- "Cell \u001b[0;32mIn[7], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m results \u001b[38;5;241m=\u001b[39m \u001b[43mcombustion\u001b[49m\u001b[43m(\u001b[49m\u001b[43matoms\u001b[49m\u001b[43m)\u001b[49m\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flows.py:1224\u001b[0m, in \u001b[0;36mFlow.__call__\u001b[0;34m(self, return_state, wait_for, *args, **kwargs)\u001b[0m\n\u001b[1;32m 1219\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m task_viz_tracker:\n\u001b[1;32m 1220\u001b[0m \u001b[38;5;66;03m# this is a subflow, for now return a single task and do not go further\u001b[39;00m\n\u001b[1;32m 1221\u001b[0m \u001b[38;5;66;03m# we can add support for exploring subflows for tasks in the future.\u001b[39;00m\n\u001b[1;32m 1222\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m track_viz_task(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39misasync, \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mname, parameters)\n\u001b[0;32m-> 1224\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43menter_flow_run_engine_from_flow_call\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 1225\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1226\u001b[0m \u001b[43m \u001b[49m\u001b[43mparameters\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1227\u001b[0m \u001b[43m \u001b[49m\u001b[43mwait_for\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mwait_for\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1228\u001b[0m \u001b[43m \u001b[49m\u001b[43mreturn_type\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mreturn_type\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1229\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py:297\u001b[0m, in \u001b[0;36menter_flow_run_engine_from_flow_call\u001b[0;34m(flow, parameters, wait_for, return_type)\u001b[0m\n\u001b[1;32m 290\u001b[0m retval \u001b[38;5;241m=\u001b[39m from_async\u001b[38;5;241m.\u001b[39mwait_for_call_in_loop_thread(\n\u001b[1;32m 291\u001b[0m begin_run,\n\u001b[1;32m 292\u001b[0m done_callbacks\u001b[38;5;241m=\u001b[39mdone_callbacks,\n\u001b[1;32m 293\u001b[0m contexts\u001b[38;5;241m=\u001b[39mcontexts,\n\u001b[1;32m 294\u001b[0m )\n\u001b[1;32m 296\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 297\u001b[0m retval \u001b[38;5;241m=\u001b[39m \u001b[43mfrom_sync\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mwait_for_call_in_loop_thread\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 298\u001b[0m \u001b[43m \u001b[49m\u001b[43mbegin_run\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 299\u001b[0m \u001b[43m \u001b[49m\u001b[43mdone_callbacks\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mdone_callbacks\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 300\u001b[0m \u001b[43m \u001b[49m\u001b[43mcontexts\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mcontexts\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 301\u001b[0m \u001b[43m \u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 303\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m retval\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/api.py:243\u001b[0m, in \u001b[0;36mfrom_sync.wait_for_call_in_loop_thread\u001b[0;34m(_from_sync__call, timeout, done_callbacks, contexts)\u001b[0m\n\u001b[1;32m 241\u001b[0m stack\u001b[38;5;241m.\u001b[39menter_context(context)\n\u001b[1;32m 242\u001b[0m waiter\u001b[38;5;241m.\u001b[39mwait()\n\u001b[0;32m--> 243\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mcall\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:318\u001b[0m, in \u001b[0;36mCall.result\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m 312\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mresult\u001b[39m(\u001b[38;5;28mself\u001b[39m, timeout: Optional[\u001b[38;5;28mfloat\u001b[39m] \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m) \u001b[38;5;241m-\u001b[39m\u001b[38;5;241m>\u001b[39m T:\n\u001b[1;32m 313\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 314\u001b[0m \u001b[38;5;124;03m Wait for the result of the call.\u001b[39;00m\n\u001b[1;32m 315\u001b[0m \n\u001b[1;32m 316\u001b[0m \u001b[38;5;124;03m Not safe for use from asynchronous contexts.\u001b[39;00m\n\u001b[1;32m 317\u001b[0m \u001b[38;5;124;03m \"\"\"\u001b[39;00m\n\u001b[0;32m--> 318\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfuture\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtimeout\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mtimeout\u001b[49m\u001b[43m)\u001b[49m\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:179\u001b[0m, in \u001b[0;36mFuture.result\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m 177\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m CancelledError()\n\u001b[1;32m 178\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_state \u001b[38;5;241m==\u001b[39m FINISHED:\n\u001b[0;32m--> 179\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m__get_result\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 181\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_condition\u001b[38;5;241m.\u001b[39mwait(timeout)\n\u001b[1;32m 183\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_state \u001b[38;5;129;01min\u001b[39;00m [CANCELLED, CANCELLED_AND_NOTIFIED]:\n\u001b[1;32m 184\u001b[0m \u001b[38;5;66;03m# Raise Prefect cancelled error instead of\u001b[39;00m\n\u001b[1;32m 185\u001b[0m \u001b[38;5;66;03m# `concurrent.futures._base.CancelledError`\u001b[39;00m\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/concurrent/futures/_base.py:401\u001b[0m, in \u001b[0;36mFuture.__get_result\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 399\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_exception:\n\u001b[1;32m 400\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 401\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_exception\n\u001b[1;32m 402\u001b[0m \u001b[38;5;28;01mfinally\u001b[39;00m:\n\u001b[1;32m 403\u001b[0m \u001b[38;5;66;03m# Break a reference cycle with the exception in self._exception\u001b[39;00m\n\u001b[1;32m 404\u001b[0m \u001b[38;5;28mself\u001b[39m \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:389\u001b[0m, in \u001b[0;36mCall._run_async\u001b[0;34m(***failed resolving arguments***)\u001b[0m\n\u001b[1;32m 387\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfuture\u001b[38;5;241m.\u001b[39menforce_async_deadline() \u001b[38;5;28;01mas\u001b[39;00m cancel_scope:\n\u001b[1;32m 388\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 389\u001b[0m result \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mawait\u001b[39;00m coro\n\u001b[1;32m 390\u001b[0m \u001b[38;5;28;01mfinally\u001b[39;00m:\n\u001b[1;32m 391\u001b[0m \u001b[38;5;66;03m# Forget this call's arguments in order to free up any memory\u001b[39;00m\n\u001b[1;32m 392\u001b[0m \u001b[38;5;66;03m# that may be referenced by them; after a call has happened,\u001b[39;00m\n\u001b[1;32m 393\u001b[0m \u001b[38;5;66;03m# there's no need to keep a reference to them\u001b[39;00m\n\u001b[1;32m 394\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39margs \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/client/utilities.py:78\u001b[0m, in \u001b[0;36minject_client..with_injected_client\u001b[0;34m(*args, **kwargs)\u001b[0m\n\u001b[1;32m 76\u001b[0m \u001b[38;5;28;01masync\u001b[39;00m \u001b[38;5;28;01mwith\u001b[39;00m context \u001b[38;5;28;01mas\u001b[39;00m new_client:\n\u001b[1;32m 77\u001b[0m kwargs\u001b[38;5;241m.\u001b[39msetdefault(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mclient\u001b[39m\u001b[38;5;124m\"\u001b[39m, new_client \u001b[38;5;129;01mor\u001b[39;00m client)\n\u001b[0;32m---> 78\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m fn(\u001b[38;5;241m*\u001b[39margs, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs)\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py:400\u001b[0m, in \u001b[0;36mcreate_then_begin_flow_run\u001b[0;34m(flow, parameters, wait_for, return_type, client, user_thread)\u001b[0m\n\u001b[1;32m 398\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m state\n\u001b[1;32m 399\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m return_type \u001b[38;5;241m==\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mresult\u001b[39m\u001b[38;5;124m\"\u001b[39m:\n\u001b[0;32m--> 400\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m state\u001b[38;5;241m.\u001b[39mresult(fetch\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m)\n\u001b[1;32m 401\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 402\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mInvalid return type for flow engine \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mreturn_type\u001b[38;5;132;01m!r}\u001b[39;00m\u001b[38;5;124m.\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/states.py:91\u001b[0m, in \u001b[0;36m_get_state_result\u001b[0;34m(state, raise_on_failure)\u001b[0m\n\u001b[1;32m 84\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m UnfinishedRun(\n\u001b[1;32m 85\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mRun is in \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mstate\u001b[38;5;241m.\u001b[39mtype\u001b[38;5;241m.\u001b[39mname\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m state, its result is not available.\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 86\u001b[0m )\n\u001b[1;32m 88\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m raise_on_failure \u001b[38;5;129;01mand\u001b[39;00m (\n\u001b[1;32m 89\u001b[0m state\u001b[38;5;241m.\u001b[39mis_crashed() \u001b[38;5;129;01mor\u001b[39;00m state\u001b[38;5;241m.\u001b[39mis_failed() \u001b[38;5;129;01mor\u001b[39;00m state\u001b[38;5;241m.\u001b[39mis_cancelled()\n\u001b[1;32m 90\u001b[0m ):\n\u001b[0;32m---> 91\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m get_state_exception(state)\n\u001b[1;32m 93\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(state\u001b[38;5;241m.\u001b[39mdata, DataDocument):\n\u001b[1;32m 94\u001b[0m result \u001b[38;5;241m=\u001b[39m result_from_state_with_data_document(\n\u001b[1;32m 95\u001b[0m state, raise_on_failure\u001b[38;5;241m=\u001b[39mraise_on_failure\n\u001b[1;32m 96\u001b[0m )\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/engine.py:867\u001b[0m, in \u001b[0;36morchestrate_flow_run\u001b[0;34m(flow, flow_run, parameters, wait_for, interruptible, client, partial_flow_run_context, user_thread)\u001b[0m\n\u001b[1;32m 862\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 863\u001b[0m from_async\u001b[38;5;241m.\u001b[39mcall_soon_in_new_thread(\n\u001b[1;32m 864\u001b[0m flow_call, timeout\u001b[38;5;241m=\u001b[39mflow\u001b[38;5;241m.\u001b[39mtimeout_seconds\n\u001b[1;32m 865\u001b[0m )\n\u001b[0;32m--> 867\u001b[0m result \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mawait\u001b[39;00m flow_call\u001b[38;5;241m.\u001b[39maresult()\n\u001b[1;32m 869\u001b[0m waited_for_task_runs \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mawait\u001b[39;00m wait_for_task_runs_and_report_crashes(\n\u001b[1;32m 870\u001b[0m flow_run_context\u001b[38;5;241m.\u001b[39mtask_run_futures, client\u001b[38;5;241m=\u001b[39mclient\n\u001b[1;32m 871\u001b[0m )\n\u001b[1;32m 872\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m PausedRun \u001b[38;5;28;01mas\u001b[39;00m exc:\n\u001b[1;32m 873\u001b[0m \u001b[38;5;66;03m# could get raised either via utility or by returning Paused from a task run\u001b[39;00m\n\u001b[1;32m 874\u001b[0m \u001b[38;5;66;03m# if a task run pauses, we set its state as the flow's state\u001b[39;00m\n\u001b[1;32m 875\u001b[0m \u001b[38;5;66;03m# to preserve reschedule and timeout behavior\u001b[39;00m\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:327\u001b[0m, in \u001b[0;36mCall.aresult\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 321\u001b[0m \u001b[38;5;250m\u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 322\u001b[0m \u001b[38;5;124;03mWait for the result of the call.\u001b[39;00m\n\u001b[1;32m 323\u001b[0m \n\u001b[1;32m 324\u001b[0m \u001b[38;5;124;03mFor use from asynchronous contexts.\u001b[39;00m\n\u001b[1;32m 325\u001b[0m \u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 326\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 327\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;01mawait\u001b[39;00m asyncio\u001b[38;5;241m.\u001b[39mwrap_future(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfuture)\n\u001b[1;32m 328\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m asyncio\u001b[38;5;241m.\u001b[39mCancelledError \u001b[38;5;28;01mas\u001b[39;00m exc:\n\u001b[1;32m 329\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m CancelledError() \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mexc\u001b[39;00m\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/_internal/concurrency/calls.py:352\u001b[0m, in \u001b[0;36mCall._run_sync\u001b[0;34m(***failed resolving arguments***)\u001b[0m\n\u001b[1;32m 350\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mfuture\u001b[38;5;241m.\u001b[39menforce_sync_deadline() \u001b[38;5;28;01mas\u001b[39;00m cancel_scope:\n\u001b[1;32m 351\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 352\u001b[0m result \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfn\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 353\u001b[0m \u001b[38;5;28;01mfinally\u001b[39;00m:\n\u001b[1;32m 354\u001b[0m \u001b[38;5;66;03m# Forget this call's arguments in order to free up any memory\u001b[39;00m\n\u001b[1;32m 355\u001b[0m \u001b[38;5;66;03m# that may be referenced by them; after a call has happened,\u001b[39;00m\n\u001b[1;32m 356\u001b[0m \u001b[38;5;66;03m# there's no need to keep a reference to them\u001b[39;00m\n\u001b[1;32m 357\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39margs \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n",
- "Cell \u001b[0;32mIn[6], line 6\u001b[0m, in \u001b[0;36mcombustion\u001b[0;34m(atoms)\u001b[0m\n\u001b[1;32m 3\u001b[0m futures \u001b[38;5;241m=\u001b[39m []\n\u001b[1;32m 5\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m model \u001b[38;5;129;01min\u001b[39;00m MLIPEnum:\n\u001b[0;32m----> 6\u001b[0m future \u001b[38;5;241m=\u001b[39m \u001b[43mMD\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43msubmit\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 7\u001b[0m \u001b[43m \u001b[49m\u001b[43matoms\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43matoms\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 8\u001b[0m \u001b[43m \u001b[49m\u001b[43mcalculator_name\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mmodel\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 9\u001b[0m \u001b[43m \u001b[49m\u001b[43mcalculator_kwargs\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mNone\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m 10\u001b[0m \u001b[43m \u001b[49m\u001b[43mensemble\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mnvt\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 11\u001b[0m \u001b[43m \u001b[49m\u001b[43mdynamics\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mnose-hoover\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 12\u001b[0m \u001b[43m \u001b[49m\u001b[43mtime_step\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mNone\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m 13\u001b[0m \u001b[43m \u001b[49m\u001b[43mase_md_kwargs\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43mdict\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43mttime\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;241;43m25\u001b[39;49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43m \u001b[49m\u001b[43munits\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mpfactor\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mNone\u001b[39;49;00m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 14\u001b[0m \u001b[43m \u001b[49m\u001b[43mtotal_time\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;241;43m1000_000\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 15\u001b[0m \u001b[43m \u001b[49m\u001b[43mtemperature\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43m[\u001b[49m\u001b[38;5;241;43m300\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m3000\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m3000\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m300\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 16\u001b[0m \u001b[43m \u001b[49m\u001b[43mpressure\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mNone\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m 17\u001b[0m \u001b[43m \u001b[49m\u001b[43mmb_velocity_seed\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 18\u001b[0m \u001b[43m \u001b[49m\u001b[43mtraj_file\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mPath\u001b[49m\u001b[43m(\u001b[49m\u001b[43mREGISTRY\u001b[49m\u001b[43m[\u001b[49m\u001b[43mmodel\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mname\u001b[49m\u001b[43m]\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mfamily\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 19\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;241;43m/\u001b[39;49m\u001b[43m \u001b[49m\u001b[38;5;124;43mf\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;132;43;01m{\u001b[39;49;00m\u001b[43mmodel\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mname\u001b[49m\u001b[38;5;132;43;01m}\u001b[39;49;00m\u001b[38;5;124;43m_\u001b[39;49m\u001b[38;5;132;43;01m{\u001b[39;49;00m\u001b[43matoms\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget_chemical_formula\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;132;43;01m}\u001b[39;49;00m\u001b[38;5;124;43m.traj\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 20\u001b[0m \u001b[43m \u001b[49m\u001b[43mtraj_interval\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;241;43m1000\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 21\u001b[0m \u001b[43m \u001b[49m\u001b[43mrestart\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m,\u001b[49m\n\u001b[1;32m 22\u001b[0m \u001b[43m \u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 24\u001b[0m futures\u001b[38;5;241m.\u001b[39mappend(future)\n\u001b[1;32m 26\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m [future\u001b[38;5;241m.\u001b[39mresult() \u001b[38;5;28;01mfor\u001b[39;00m future \u001b[38;5;129;01min\u001b[39;00m futures]\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/tasks.py:811\u001b[0m, in \u001b[0;36mTask.submit\u001b[0;34m(self, return_state, wait_for, *args, **kwargs)\u001b[0m\n\u001b[1;32m 808\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mprefect\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mengine\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m create_autonomous_task_run, enter_task_run_engine\n\u001b[1;32m 810\u001b[0m \u001b[38;5;66;03m# Convert the call args/kwargs to a parameter dict\u001b[39;00m\n\u001b[0;32m--> 811\u001b[0m parameters \u001b[38;5;241m=\u001b[39m \u001b[43mget_call_parameters\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfn\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 812\u001b[0m return_type \u001b[38;5;241m=\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mstate\u001b[39m\u001b[38;5;124m\"\u001b[39m \u001b[38;5;28;01mif\u001b[39;00m return_state \u001b[38;5;28;01melse\u001b[39;00m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mfuture\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 814\u001b[0m task_viz_tracker \u001b[38;5;241m=\u001b[39m get_task_viz_tracker()\n",
- "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/utilities/callables.py:52\u001b[0m, in \u001b[0;36mget_call_parameters\u001b[0;34m(fn, call_args, call_kwargs, apply_defaults)\u001b[0m\n\u001b[1;32m 50\u001b[0m bound_signature \u001b[38;5;241m=\u001b[39m inspect\u001b[38;5;241m.\u001b[39msignature(fn)\u001b[38;5;241m.\u001b[39mbind(\u001b[38;5;241m*\u001b[39mcall_args, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mcall_kwargs)\n\u001b[1;32m 51\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m \u001b[38;5;167;01mTypeError\u001b[39;00m \u001b[38;5;28;01mas\u001b[39;00m exc:\n\u001b[0;32m---> 52\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m ParameterBindError\u001b[38;5;241m.\u001b[39mfrom_bind_failure(fn, exc, call_args, call_kwargs)\n\u001b[1;32m 54\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m apply_defaults:\n\u001b[1;32m 55\u001b[0m bound_signature\u001b[38;5;241m.\u001b[39mapply_defaults()\n",
- "\u001b[0;31mParameterBindError\u001b[0m: Error binding parameters for function 'run': got an unexpected keyword argument 'mb_velocity_seed'.\nFunction 'run' has signature 'atoms: 'Atoms', calculator_name: 'str | MLIPEnum', calculator_kwargs: 'dict | None', dispersion: 'str | None' = None, dispersion_kwargs: 'dict | None' = None, device: 'str | None' = None, ensemble: \"Literal['nve', 'nvt', 'npt']\" = 'nvt', dynamics: 'str | MolecularDynamics' = 'langevin', time_step: 'float | None' = None, total_time: 'float' = 1000, temperature: 'float | Sequence | np.ndarray | None' = 300.0, pressure: 'float | Sequence | np.ndarray | None' = None, ase_md_kwargs: 'dict | None' = None, md_velocity_seed: 'int | None' = None, zero_linear_momentum: 'bool' = True, zero_angular_momentum: 'bool' = True, traj_file: 'str | Path | None' = None, traj_interval: 'int' = 1, restart: 'bool' = True' but received args: () and kwargs: ['atoms', 'calculator_name', 'calculator_kwargs', 'ensemble', 'dynamics', 'time_step', 'ase_md_kwargs', 'total_time', 'temperature', 'pressure', 'mb_velocity_seed', 'traj_file', 'traj_interval', 'restart']."
+ "\u001b[0;31mKilledWorker\u001b[0m Traceback (most recent call last)",
+ "Cell \u001b[0;32mIn[5], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m results \u001b[38;5;241m=\u001b[39m \u001b[43mcombustion\u001b[49m\u001b[43m(\u001b[49m\u001b[43matoms\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flows.py:1345\u001b[0m, in \u001b[0;36mFlow.__call__\u001b[0;34m(self, return_state, wait_for, *args, **kwargs)\u001b[0m\n\u001b[1;32m 1341\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m track_viz_task(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39misasync, \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mname, parameters)\n\u001b[1;32m 1343\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mprefect\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mflow_engine\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m run_flow\n\u001b[0;32m-> 1345\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mrun_flow\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 1346\u001b[0m \u001b[43m \u001b[49m\u001b[43mflow\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1347\u001b[0m \u001b[43m \u001b[49m\u001b[43mparameters\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mparameters\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1348\u001b[0m \u001b[43m \u001b[49m\u001b[43mwait_for\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mwait_for\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1349\u001b[0m \u001b[43m \u001b[49m\u001b[43mreturn_type\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mreturn_type\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1350\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py:818\u001b[0m, in \u001b[0;36mrun_flow\u001b[0;34m(flow, flow_run, parameters, wait_for, return_type)\u001b[0m\n\u001b[1;32m 816\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m run_flow_async(\u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs)\n\u001b[1;32m 817\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 818\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mrun_flow_sync\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py:698\u001b[0m, in \u001b[0;36mrun_flow_sync\u001b[0;34m(flow, flow_run, parameters, wait_for, return_type)\u001b[0m\n\u001b[1;32m 695\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m engine\u001b[38;5;241m.\u001b[39mrun_context():\n\u001b[1;32m 696\u001b[0m engine\u001b[38;5;241m.\u001b[39mcall_flow_fn()\n\u001b[0;32m--> 698\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m engine\u001b[38;5;241m.\u001b[39mstate \u001b[38;5;28;01mif\u001b[39;00m return_type \u001b[38;5;241m==\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mstate\u001b[39m\u001b[38;5;124m\"\u001b[39m \u001b[38;5;28;01melse\u001b[39;00m \u001b[43mengine\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py:255\u001b[0m, in \u001b[0;36mFlowRunEngine.result\u001b[0;34m(self, raise_on_failure)\u001b[0m\n\u001b[1;32m 253\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_raised \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m NotSet:\n\u001b[1;32m 254\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m raise_on_failure:\n\u001b[0;32m--> 255\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_raised\n\u001b[1;32m 256\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_raised\n\u001b[1;32m 258\u001b[0m \u001b[38;5;66;03m# This is a fall through case which leans on the existing state result mechanics to get the\u001b[39;00m\n\u001b[1;32m 259\u001b[0m \u001b[38;5;66;03m# return value. This is necessary because we currently will return a State object if the\u001b[39;00m\n\u001b[1;32m 260\u001b[0m \u001b[38;5;66;03m# the State was Prefect-created.\u001b[39;00m\n\u001b[1;32m 261\u001b[0m \u001b[38;5;66;03m# TODO: Remove the need to get the result from a State except in cases where the return value\u001b[39;00m\n\u001b[1;32m 262\u001b[0m \u001b[38;5;66;03m# is a State object.\u001b[39;00m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py:652\u001b[0m, in \u001b[0;36mFlowRunEngine.run_context\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 645\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m timeout_context(\n\u001b[1;32m 646\u001b[0m seconds\u001b[38;5;241m=\u001b[39m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mflow\u001b[38;5;241m.\u001b[39mtimeout_seconds,\n\u001b[1;32m 647\u001b[0m timeout_exc_type\u001b[38;5;241m=\u001b[39mFlowRunTimeoutError,\n\u001b[1;32m 648\u001b[0m ):\n\u001b[1;32m 649\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mlogger\u001b[38;5;241m.\u001b[39mdebug(\n\u001b[1;32m 650\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mExecuting flow \u001b[39m\u001b[38;5;132;01m{\u001b[39;00m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mflow\u001b[38;5;241m.\u001b[39mname\u001b[38;5;132;01m!r}\u001b[39;00m\u001b[38;5;124m for flow run \u001b[39m\u001b[38;5;132;01m{\u001b[39;00m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mflow_run\u001b[38;5;241m.\u001b[39mname\u001b[38;5;132;01m!r}\u001b[39;00m\u001b[38;5;124m...\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 651\u001b[0m )\n\u001b[0;32m--> 652\u001b[0m \u001b[38;5;28;01myield\u001b[39;00m \u001b[38;5;28mself\u001b[39m\n\u001b[1;32m 653\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m \u001b[38;5;167;01mTimeoutError\u001b[39;00m \u001b[38;5;28;01mas\u001b[39;00m exc:\n\u001b[1;32m 654\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mhandle_timeout(exc)\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py:696\u001b[0m, in \u001b[0;36mrun_flow_sync\u001b[0;34m(flow, flow_run, parameters, wait_for, return_type)\u001b[0m\n\u001b[1;32m 694\u001b[0m \u001b[38;5;28;01mwhile\u001b[39;00m engine\u001b[38;5;241m.\u001b[39mis_running():\n\u001b[1;32m 695\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m engine\u001b[38;5;241m.\u001b[39mrun_context():\n\u001b[0;32m--> 696\u001b[0m \u001b[43mengine\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mcall_flow_fn\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 698\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m engine\u001b[38;5;241m.\u001b[39mstate \u001b[38;5;28;01mif\u001b[39;00m return_type \u001b[38;5;241m==\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mstate\u001b[39m\u001b[38;5;124m\"\u001b[39m \u001b[38;5;28;01melse\u001b[39;00m engine\u001b[38;5;241m.\u001b[39mresult()\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py:675\u001b[0m, in \u001b[0;36mFlowRunEngine.call_flow_fn\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 673\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m _call_flow_fn()\n\u001b[1;32m 674\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 675\u001b[0m result \u001b[38;5;241m=\u001b[39m \u001b[43mcall_with_parameters\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mflow\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfn\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mparameters\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 676\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mhandle_success(result)\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/utilities/callables.py:206\u001b[0m, in \u001b[0;36mcall_with_parameters\u001b[0;34m(fn, parameters)\u001b[0m\n\u001b[1;32m 198\u001b[0m \u001b[38;5;250m\u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 199\u001b[0m \u001b[38;5;124;03mCall a function with parameters extracted with `get_call_parameters`\u001b[39;00m\n\u001b[1;32m 200\u001b[0m \n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 203\u001b[0m \u001b[38;5;124;03mthe args/kwargs using `parameters_to_positional_and_keyword` directly\u001b[39;00m\n\u001b[1;32m 204\u001b[0m \u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 205\u001b[0m args, kwargs \u001b[38;5;241m=\u001b[39m parameters_to_args_kwargs(fn, parameters)\n\u001b[0;32m--> 206\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mfn\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n",
+ "Cell \u001b[0;32mIn[4], line 26\u001b[0m, in \u001b[0;36mcombustion\u001b[0;34m(atoms)\u001b[0m\n\u001b[1;32m 6\u001b[0m future \u001b[38;5;241m=\u001b[39m MD\u001b[38;5;241m.\u001b[39msubmit(\n\u001b[1;32m 7\u001b[0m atoms\u001b[38;5;241m=\u001b[39matoms,\n\u001b[1;32m 8\u001b[0m calculator_name\u001b[38;5;241m=\u001b[39mmodel,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 21\u001b[0m restart\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m,\n\u001b[1;32m 22\u001b[0m )\n\u001b[1;32m 24\u001b[0m futures\u001b[38;5;241m.\u001b[39mappend(future)\n\u001b[0;32m---> 26\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43m[\u001b[49m\u001b[43mfuture\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mfuture\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mfutures\u001b[49m\u001b[43m]\u001b[49m\n",
+ "Cell \u001b[0;32mIn[4], line 26\u001b[0m, in \u001b[0;36m\u001b[0;34m(.0)\u001b[0m\n\u001b[1;32m 6\u001b[0m future \u001b[38;5;241m=\u001b[39m MD\u001b[38;5;241m.\u001b[39msubmit(\n\u001b[1;32m 7\u001b[0m atoms\u001b[38;5;241m=\u001b[39matoms,\n\u001b[1;32m 8\u001b[0m calculator_name\u001b[38;5;241m=\u001b[39mmodel,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 21\u001b[0m restart\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m,\n\u001b[1;32m 22\u001b[0m )\n\u001b[1;32m 24\u001b[0m futures\u001b[38;5;241m.\u001b[39mappend(future)\n\u001b[0;32m---> 26\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m [\u001b[43mfuture\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m \u001b[38;5;28;01mfor\u001b[39;00m future \u001b[38;5;129;01min\u001b[39;00m futures]\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect_dask/task_runners.py:132\u001b[0m, in \u001b[0;36mPrefectDaskFuture.result\u001b[0;34m(self, timeout, raise_on_failure)\u001b[0m\n\u001b[1;32m 130\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_final_state:\n\u001b[1;32m 131\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m--> 132\u001b[0m future_result \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_wrapped_future\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mresult\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtimeout\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mtimeout\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 133\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m distributed\u001b[38;5;241m.\u001b[39mTimeoutError \u001b[38;5;28;01mas\u001b[39;00m exc:\n\u001b[1;32m 134\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mTimeoutError\u001b[39;00m(\n\u001b[1;32m 135\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mTask run \u001b[39m\u001b[38;5;132;01m{\u001b[39;00m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mtask_run_id\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m did not complete within \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mtimeout\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m seconds\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 136\u001b[0m ) \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mexc\u001b[39;00m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py:328\u001b[0m, in \u001b[0;36mFuture.result\u001b[0;34m(self, timeout)\u001b[0m\n\u001b[1;32m 326\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_verify_initialized()\n\u001b[1;32m 327\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m shorten_traceback():\n\u001b[0;32m--> 328\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mclient\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43msync\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_result\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mcallback_timeout\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mtimeout\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py:336\u001b[0m, in \u001b[0;36mFuture._result\u001b[0;34m(self, raiseit)\u001b[0m\n\u001b[1;32m 334\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m raiseit:\n\u001b[1;32m 335\u001b[0m typ, exc, tb \u001b[38;5;241m=\u001b[39m exc\n\u001b[0;32m--> 336\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m exc\u001b[38;5;241m.\u001b[39mwith_traceback(tb)\n\u001b[1;32m 337\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 338\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m exc\n",
+ "\u001b[0;31mKilledWorker\u001b[0m: Attempted to run task 'run-3307095fc41590db704148cc499bad14' on 4 different workers, but all those workers died while running it. The last worker that attempt to run the task was tcp://128.55.65.2:37007. Inspecting worker logs is often a good next step to diagnose what went wrong. For more information see https://distributed.dask.org/en/stable/killed.html."
]
}
],
diff --git a/mlip_arena/tasks/eos/run.ipynb b/mlip_arena/tasks/eos/run.ipynb
new file mode 100644
index 0000000..a5ae894
--- /dev/null
+++ b/mlip_arena/tasks/eos/run.ipynb
@@ -0,0 +1,645 @@
+{
+ "cells": [
+ {
+ "cell_type": "code",
+ "execution_count": 1,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "import os\n",
+ "from mp_api.client import MPRester\n",
+ "from dask.distributed import Client\n",
+ "from dask_jobqueue import SLURMCluster\n",
+ "from prefect import task, flow\n",
+ "from prefect_dask import DaskTaskRunner\n",
+ "from pymatgen.core.structure import Structure\n",
+ "from dotenv import load_dotenv\n",
+ "from ase import Atoms\n",
+ "from ase.io import write, read\n",
+ "from pathlib import Path\n",
+ "import pandas as pd\n",
+ "from prefect.futures import wait\n",
+ "\n",
+ "from mlip_arena.tasks.eos.run import fit as EOS\n",
+ "from mlip_arena.models.utils import REGISTRY, MLIPEnum\n",
+ "\n",
+ "load_dotenv()\n",
+ "\n",
+ "MP_API_KEY = os.environ.get(\"MP_API_KEY\", None)"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 2,
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "MP Database version: 2023.11.1\n"
+ ]
+ },
+ {
+ "data": {
+ "application/vnd.jupyter.widget-view+json": {
+ "model_id": "bf1668eac663453aa9a20149ecf726c4",
+ "version_major": 2,
+ "version_minor": 0
+ },
+ "text/plain": [
+ "Retrieving SummaryDoc documents: 0%| | 0/5135 [00:00\n",
+ " if any(frame.f_code.co_filename.endswith(o) for o in omit):\n",
+ " ^^^^^^^^^^^^^^^^^^^^^^^^\n",
+ "AttributeError: 'dict' object has no attribute 'co_filename'\n"
+ ]
+ }
+ ],
+ "source": [
+ "nodes_per_alloc = 1\n",
+ "gpus_per_alloc = 4\n",
+ "ntasks = 1\n",
+ "\n",
+ "cluster_kwargs = {\n",
+ " \"cores\": 1,\n",
+ " \"memory\": \"64 GB\",\n",
+ " \"shebang\": \"#!/bin/bash\",\n",
+ " \"account\": \"matgen\",\n",
+ " \"walltime\": \"00:30:00\",\n",
+ " \"job_mem\": \"0\",\n",
+ " \"job_script_prologue\": [\n",
+ " \"source ~/.bashrc\",\n",
+ " \"module load python\",\n",
+ " \"source activate /pscratch/sd/c/cyrusyc/.conda/mlip-arena\",\n",
+ " ],\n",
+ " \"job_directives_skip\": [\"-n\", \"--cpus-per-task\", \"-J\"],\n",
+ " \"job_extra_directives\": [f\"-N {nodes_per_alloc}\", f\"-G {gpus_per_alloc}\", \"-q debug\", \"-C gpu\", \"-J eos\"],\n",
+ "}\n",
+ "cluster = SLURMCluster(**cluster_kwargs)\n",
+ "\n",
+ "print(cluster.job_script())\n",
+ "cluster.adapt(minimum_jobs=2, maximum_jobs=2)\n",
+ "client = Client(cluster)\n"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 5,
+ "metadata": {
+ "tags": []
+ },
+ "outputs": [],
+ "source": [
+ "\n",
+ "\n",
+ "def postprocess(output, model: str, formula: str):\n",
+ " row = {\n",
+ " \"formula\": formula,\n",
+ " \"method\": model,\n",
+ " \"volumes\": output[\"eos\"][\"volumes\"],\n",
+ " \"energies\": output[\"eos\"][\"energies\"],\n",
+ " \"K\": output[\"K\"],\n",
+ " }\n",
+ "\n",
+ " fpath = Path(REGISTRY[model][\"family\"]) / f\"{model}.parquet\"\n",
+ "\n",
+ " if not fpath.exists():\n",
+ " fpath.parent.mkdir(parents=True, exist_ok=True)\n",
+ " df = pd.DataFrame([row]) # Convert the dictionary to a DataFrame with a list\n",
+ " else:\n",
+ " df = pd.read_parquet(fpath)\n",
+ " new_row = pd.DataFrame([row]) # Convert dictionary to DataFrame with a list\n",
+ " df = pd.concat([df, new_row], ignore_index=True)\n",
+ "\n",
+ " df.drop_duplicates(subset=[\"formula\", \"method\"], keep='last', inplace=True)\n",
+ " df.to_parquet(fpath)\n",
+ "\n",
+ "from prefect.runtime import flow_run, task_run\n",
+ "EOS = EOS.with_options(timeout_seconds=240, result_storage=None)\n",
+ "\n",
+ "def generate_task_run_name():\n",
+ " task_name = task_run.task_name\n",
+ "\n",
+ " parameters = task_run.parameters\n",
+ "\n",
+ " atoms = parameters[\"atoms\"]\n",
+ " \n",
+ " return f\"{task_name}: {atoms.get_chemical_formula()}\"\n",
+ "\n",
+ "\n",
+ "@task(task_run_name=generate_task_run_name, result_storage=None)\n",
+ "def fit_one(atoms: Atoms):\n",
+ " \n",
+ " outputs = []\n",
+ " for model in MLIPEnum:\n",
+ " try:\n",
+ " eos = EOS(\n",
+ " atoms=atoms,\n",
+ " calculator_name=model.name,\n",
+ " calculator_kwargs={},\n",
+ " device=None,\n",
+ " optimizer=\"QuasiNewton\",\n",
+ " optimizer_kwargs=None,\n",
+ " filter=\"FrechetCell\",\n",
+ " filter_kwargs=None,\n",
+ " criterion=dict(\n",
+ " fmax=0.1,\n",
+ " ),\n",
+ " max_abs_strain=0.1,\n",
+ " npoints=7,\n",
+ " )\n",
+ " if isinstance(eos, dict):\n",
+ " postprocess(output=eos, model=model.name, formula=atoms.get_chemical_formula())\n",
+ " eos[\"method\"] = model.name\n",
+ " outputs.append(eos)\n",
+ " except:\n",
+ " continue\n",
+ " \n",
+ " return outputs\n",
+ "\n",
+ "\n",
+ "@flow(task_runner=DaskTaskRunner(address=client.scheduler.address), log_prints=True, result_storage=None)\n",
+ "def fit_all(atoms_list: list[Atoms]):\n",
+ " \n",
+ " futures = []\n",
+ " for atoms in atoms_list:\n",
+ " future = fit_one.submit(atoms)\n",
+ " futures.append(future)\n",
+ " \n",
+ " wait(futures)\n",
+ " \n",
+ " return [f.result(raise_on_failure=False) for f in futures]"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 6,
+ "metadata": {
+ "tags": []
+ },
+ "outputs": [
+ {
+ "data": {
+ "text/html": [
+ "00:51:45.507 | INFO | prefect.engine - Created flow run 'thistle-pronghorn' for flow 'fit-all'\n",
+ "
\n"
+ ],
+ "text/plain": [
+ "00:51:45.507 | \u001b[36mINFO\u001b[0m | prefect.engine - Created flow run\u001b[35m 'thistle-pronghorn'\u001b[0m for flow\u001b[1;35m 'fit-all'\u001b[0m\n"
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ },
+ {
+ "data": {
+ "text/html": [
+ "00:51:45.509 | INFO | prefect.engine - View at https://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/runs/flow-run/9b293dae-4c2d-43b7-b8bb-9a4749eee74e\n",
+ "
\n"
+ ],
+ "text/plain": [
+ "00:51:45.509 | \u001b[36mINFO\u001b[0m | prefect.engine - View at \u001b[94mhttps://app.prefect.cloud/account/f7d40474-9362-4bfa-8950-ee6a43ec00f3/workspace/d4bb0913-5f5e-49f7-bfc5-06509088baeb/runs/flow-run/9b293dae-4c2d-43b7-b8bb-9a4749eee74e\u001b[0m\n"
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ },
+ {
+ "data": {
+ "text/html": [
+ "00:51:45.818 | INFO | prefect.task_runner.dask - Connecting to existing Dask cluster SLURMCluster(5d2876ed, 'tcp://128.55.64.41:45323', workers=0, threads=0, memory=0 B)\n",
+ "
\n"
+ ],
+ "text/plain": [
+ "00:51:45.818 | \u001b[36mINFO\u001b[0m | prefect.task_runner.dask - Connecting to existing Dask cluster SLURMCluster(5d2876ed, 'tcp://128.55.64.41:45323', workers=0, threads=0, memory=0 B)\n"
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ },
+ {
+ "data": {
+ "text/html": [
+ "00:58:09.352 | ERROR | Flow run 'thistle-pronghorn' - Crash detected! Execution was aborted by an interrupt signal.\n",
+ "
\n"
+ ],
+ "text/plain": [
+ "00:58:09.352 | \u001b[38;5;160mERROR\u001b[0m | Flow run\u001b[35m 'thistle-pronghorn'\u001b[0m - Crash detected! Execution was aborted by an interrupt signal.\n"
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ },
+ {
+ "data": {
+ "text/html": [
+ "00:58:09.642 | ERROR | Flow run 'thistle-pronghorn' - Finished in state Crashed('Execution was aborted by an interrupt signal.')\n",
+ "\n"
+ ],
+ "text/plain": [
+ "00:58:09.642 | \u001b[38;5;160mERROR\u001b[0m | Flow run\u001b[35m 'thistle-pronghorn'\u001b[0m - Finished in state \u001b[91mCrashed\u001b[0m('Execution was aborted by an interrupt signal.')\n"
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ },
+ {
+ "ename": "KeyboardInterrupt",
+ "evalue": "",
+ "output_type": "error",
+ "traceback": [
+ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+ "\u001b[0;31mKeyboardInterrupt\u001b[0m Traceback (most recent call last)",
+ "Cell \u001b[0;32mIn[6], line 21\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;66;03m# import os\u001b[39;00m\n\u001b[1;32m 2\u001b[0m \u001b[38;5;66;03m# import tempfile\u001b[39;00m\n\u001b[1;32m 3\u001b[0m \u001b[38;5;66;03m# import shutil\u001b[39;00m\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 18\u001b[0m \n\u001b[1;32m 19\u001b[0m \u001b[38;5;66;03m# with twd():\u001b[39;00m\n\u001b[0;32m---> 21\u001b[0m \u001b[43mfit_all\u001b[49m\u001b[43m(\u001b[49m\u001b[43matoms_list\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flows.py:1345\u001b[0m, in \u001b[0;36mFlow.__call__\u001b[0;34m(self, return_state, wait_for, *args, **kwargs)\u001b[0m\n\u001b[1;32m 1341\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m track_viz_task(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39misasync, \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mname, parameters)\n\u001b[1;32m 1343\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mprefect\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mflow_engine\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m run_flow\n\u001b[0;32m-> 1345\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mrun_flow\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 1346\u001b[0m \u001b[43m \u001b[49m\u001b[43mflow\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1347\u001b[0m \u001b[43m \u001b[49m\u001b[43mparameters\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mparameters\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1348\u001b[0m \u001b[43m \u001b[49m\u001b[43mwait_for\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mwait_for\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1349\u001b[0m \u001b[43m \u001b[49m\u001b[43mreturn_type\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mreturn_type\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1350\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py:818\u001b[0m, in \u001b[0;36mrun_flow\u001b[0;34m(flow, flow_run, parameters, wait_for, return_type)\u001b[0m\n\u001b[1;32m 816\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m run_flow_async(\u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs)\n\u001b[1;32m 817\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 818\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mrun_flow_sync\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py:696\u001b[0m, in \u001b[0;36mrun_flow_sync\u001b[0;34m(flow, flow_run, parameters, wait_for, return_type)\u001b[0m\n\u001b[1;32m 694\u001b[0m \u001b[38;5;28;01mwhile\u001b[39;00m engine\u001b[38;5;241m.\u001b[39mis_running():\n\u001b[1;32m 695\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m engine\u001b[38;5;241m.\u001b[39mrun_context():\n\u001b[0;32m--> 696\u001b[0m \u001b[43mengine\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mcall_flow_fn\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 698\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m engine\u001b[38;5;241m.\u001b[39mstate \u001b[38;5;28;01mif\u001b[39;00m return_type \u001b[38;5;241m==\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mstate\u001b[39m\u001b[38;5;124m\"\u001b[39m \u001b[38;5;28;01melse\u001b[39;00m engine\u001b[38;5;241m.\u001b[39mresult()\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/flow_engine.py:675\u001b[0m, in \u001b[0;36mFlowRunEngine.call_flow_fn\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 673\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m _call_flow_fn()\n\u001b[1;32m 674\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 675\u001b[0m result \u001b[38;5;241m=\u001b[39m \u001b[43mcall_with_parameters\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mflow\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfn\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mparameters\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 676\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mhandle_success(result)\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/utilities/callables.py:206\u001b[0m, in \u001b[0;36mcall_with_parameters\u001b[0;34m(fn, parameters)\u001b[0m\n\u001b[1;32m 198\u001b[0m \u001b[38;5;250m\u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 199\u001b[0m \u001b[38;5;124;03mCall a function with parameters extracted with `get_call_parameters`\u001b[39;00m\n\u001b[1;32m 200\u001b[0m \n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 203\u001b[0m \u001b[38;5;124;03mthe args/kwargs using `parameters_to_positional_and_keyword` directly\u001b[39;00m\n\u001b[1;32m 204\u001b[0m \u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 205\u001b[0m args, kwargs \u001b[38;5;241m=\u001b[39m parameters_to_args_kwargs(fn, parameters)\n\u001b[0;32m--> 206\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mfn\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n",
+ "Cell \u001b[0;32mIn[5], line 72\u001b[0m, in \u001b[0;36mfit_all\u001b[0;34m(atoms_list)\u001b[0m\n\u001b[1;32m 70\u001b[0m futures \u001b[38;5;241m=\u001b[39m []\n\u001b[1;32m 71\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m atoms \u001b[38;5;129;01min\u001b[39;00m atoms_list:\n\u001b[0;32m---> 72\u001b[0m future \u001b[38;5;241m=\u001b[39m \u001b[43mfit_one\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43msubmit\u001b[49m\u001b[43m(\u001b[49m\u001b[43matoms\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 73\u001b[0m futures\u001b[38;5;241m.\u001b[39mappend(future)\n\u001b[1;32m 75\u001b[0m wait(futures)\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect/tasks.py:1163\u001b[0m, in \u001b[0;36mTask.submit\u001b[0;34m(self, return_state, wait_for, *args, **kwargs)\u001b[0m\n\u001b[1;32m 1158\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m VisualizationUnsupportedError(\n\u001b[1;32m 1159\u001b[0m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124m`task.submit()` is not currently supported by `flow.visualize()`\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 1160\u001b[0m )\n\u001b[1;32m 1162\u001b[0m task_runner \u001b[38;5;241m=\u001b[39m flow_run_context\u001b[38;5;241m.\u001b[39mtask_runner\n\u001b[0;32m-> 1163\u001b[0m future \u001b[38;5;241m=\u001b[39m \u001b[43mtask_runner\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43msubmit\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mparameters\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mwait_for\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 1164\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m return_state:\n\u001b[1;32m 1165\u001b[0m future\u001b[38;5;241m.\u001b[39mwait()\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect_dask/task_runners.py:353\u001b[0m, in \u001b[0;36mDaskTaskRunner.submit\u001b[0;34m(self, task, parameters, wait_for, dependencies)\u001b[0m\n\u001b[1;32m 349\u001b[0m \u001b[38;5;66;03m# unpack the upstream call in order to cast Prefect futures to Dask futures\u001b[39;00m\n\u001b[1;32m 350\u001b[0m \u001b[38;5;66;03m# where possible to optimize Dask task scheduling\u001b[39;00m\n\u001b[1;32m 351\u001b[0m parameters \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_optimize_futures(parameters)\n\u001b[0;32m--> 353\u001b[0m future \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_client\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43msubmit\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 354\u001b[0m \u001b[43m \u001b[49m\u001b[43mtask\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 355\u001b[0m \u001b[43m \u001b[49m\u001b[43mparameters\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mparameters\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 356\u001b[0m \u001b[43m \u001b[49m\u001b[43mwait_for\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mwait_for\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 357\u001b[0m \u001b[43m \u001b[49m\u001b[43mdependencies\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mdependencies\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 358\u001b[0m \u001b[43m \u001b[49m\u001b[43mreturn_type\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mstate\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 359\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 360\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m PrefectDaskFuture(wrapped_future\u001b[38;5;241m=\u001b[39mfuture, task_run_id\u001b[38;5;241m=\u001b[39mfuture\u001b[38;5;241m.\u001b[39mtask_run_id)\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/prefect_dask/client.py:64\u001b[0m, in \u001b[0;36mPrefectDaskClient.submit\u001b[0;34m(self, func, key, workers, resources, retries, priority, fifo_timeout, allow_other_workers, actor, actors, pure, *args, **kwargs)\u001b[0m\n\u001b[1;32m 61\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 62\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m run_task_sync(\u001b[38;5;241m*\u001b[39margs, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs)\n\u001b[0;32m---> 64\u001b[0m future \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43msuper\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43msubmit\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 65\u001b[0m \u001b[43m \u001b[49m\u001b[43mwrapper_func\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 66\u001b[0m \u001b[43m \u001b[49m\u001b[43mkey\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mkey\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 67\u001b[0m \u001b[43m \u001b[49m\u001b[43mworkers\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mworkers\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 68\u001b[0m \u001b[43m \u001b[49m\u001b[43mresources\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mresources\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 69\u001b[0m \u001b[43m \u001b[49m\u001b[43mretries\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mretries\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 70\u001b[0m \u001b[43m \u001b[49m\u001b[43mpriority\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mpriority\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 71\u001b[0m \u001b[43m \u001b[49m\u001b[43mfifo_timeout\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mfifo_timeout\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 72\u001b[0m \u001b[43m \u001b[49m\u001b[43mallow_other_workers\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mallow_other_workers\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 73\u001b[0m \u001b[43m \u001b[49m\u001b[43mactor\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mactor\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 74\u001b[0m \u001b[43m \u001b[49m\u001b[43mactors\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mactors\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 75\u001b[0m \u001b[43m \u001b[49m\u001b[43mpure\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mpure\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 76\u001b[0m \u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mrun_task_kwargs\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 77\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 79\u001b[0m future\u001b[38;5;241m.\u001b[39mtask_run_id \u001b[38;5;241m=\u001b[39m run_task_kwargs[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mtask_run_id\u001b[39m\u001b[38;5;124m\"\u001b[39m]\n\u001b[1;32m 80\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m future\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/distributed/client.py:1931\u001b[0m, in \u001b[0;36mClient.submit\u001b[0;34m(self, func, key, workers, resources, retries, priority, fifo_timeout, allow_other_workers, actor, actors, pure, *args, **kwargs)\u001b[0m\n\u001b[1;32m 1929\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m key \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[1;32m 1930\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m pure:\n\u001b[0;32m-> 1931\u001b[0m key \u001b[38;5;241m=\u001b[39m funcname(func) \u001b[38;5;241m+\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124m-\u001b[39m\u001b[38;5;124m\"\u001b[39m \u001b[38;5;241m+\u001b[39m \u001b[43mtokenize\u001b[49m\u001b[43m(\u001b[49m\u001b[43mfunc\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mkwargs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 1932\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 1933\u001b[0m key \u001b[38;5;241m=\u001b[39m funcname(func) \u001b[38;5;241m+\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124m-\u001b[39m\u001b[38;5;124m\"\u001b[39m \u001b[38;5;241m+\u001b[39m \u001b[38;5;28mstr\u001b[39m(uuid\u001b[38;5;241m.\u001b[39muuid4())\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/base.py:1033\u001b[0m, in \u001b[0;36mtokenize\u001b[0;34m(ensure_deterministic, *args, **kwargs)\u001b[0m\n\u001b[1;32m 1015\u001b[0m \u001b[38;5;250m\u001b[39m\u001b[38;5;124;03m\"\"\"Deterministic token\u001b[39;00m\n\u001b[1;32m 1016\u001b[0m \n\u001b[1;32m 1017\u001b[0m \u001b[38;5;124;03m>>> tokenize([1, 2, '3'])\u001b[39;00m\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 1030\u001b[0m \u001b[38;5;124;03m Defaults to the `tokenize.ensure-deterministic` configuration parameter.\u001b[39;00m\n\u001b[1;32m 1031\u001b[0m \u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 1032\u001b[0m \u001b[38;5;28;01mwith\u001b[39;00m _seen_ctx(reset\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m), _ensure_deterministic_ctx(ensure_deterministic):\n\u001b[0;32m-> 1033\u001b[0m token: \u001b[38;5;28mobject\u001b[39m \u001b[38;5;241m=\u001b[39m \u001b[43m_normalize_seq_func\u001b[49m\u001b[43m(\u001b[49m\u001b[43margs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 1034\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m kwargs:\n\u001b[1;32m 1035\u001b[0m token \u001b[38;5;241m=\u001b[39m token, _normalize_seq_func(\u001b[38;5;28msorted\u001b[39m(kwargs\u001b[38;5;241m.\u001b[39mitems()))\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/base.py:1159\u001b[0m, in \u001b[0;36m_normalize_seq_func\u001b[0;34m(seq)\u001b[0m\n\u001b[1;32m 1157\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 1158\u001b[0m seen[\u001b[38;5;28mid\u001b[39m(item)] \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mlen\u001b[39m(seen), item\n\u001b[0;32m-> 1159\u001b[0m item \u001b[38;5;241m=\u001b[39m \u001b[43mnormalize_token\u001b[49m\u001b[43m(\u001b[49m\u001b[43mitem\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 1160\u001b[0m out\u001b[38;5;241m.\u001b[39mappend(item)\n\u001b[1;32m 1161\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m out\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/utils.py:773\u001b[0m, in \u001b[0;36mDispatch.__call__\u001b[0;34m(self, arg, *args, **kwargs)\u001b[0m\n\u001b[1;32m 769\u001b[0m \u001b[38;5;250m\u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 770\u001b[0m \u001b[38;5;124;03mCall the corresponding method based on type of argument.\u001b[39;00m\n\u001b[1;32m 771\u001b[0m \u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 772\u001b[0m meth \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mdispatch(\u001b[38;5;28mtype\u001b[39m(arg))\n\u001b[0;32m--> 773\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mmeth\u001b[49m\u001b[43m(\u001b[49m\u001b[43marg\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/base.py:1129\u001b[0m, in \u001b[0;36mnormalize_dict\u001b[0;34m(d)\u001b[0m\n\u001b[1;32m 1127\u001b[0m \u001b[38;5;129m@normalize_token\u001b[39m\u001b[38;5;241m.\u001b[39mregister((types\u001b[38;5;241m.\u001b[39mMappingProxyType, \u001b[38;5;28mdict\u001b[39m))\n\u001b[1;32m 1128\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mnormalize_dict\u001b[39m(d):\n\u001b[0;32m-> 1129\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mdict\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[43m_normalize_seq_func\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43msorted\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43md\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mitems\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mkey\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mlambda\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mkv\u001b[49m\u001b[43m:\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43mstr\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43mkv\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/base.py:1159\u001b[0m, in \u001b[0;36m_normalize_seq_func\u001b[0;34m(seq)\u001b[0m\n\u001b[1;32m 1157\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 1158\u001b[0m seen[\u001b[38;5;28mid\u001b[39m(item)] \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mlen\u001b[39m(seen), item\n\u001b[0;32m-> 1159\u001b[0m item \u001b[38;5;241m=\u001b[39m \u001b[43mnormalize_token\u001b[49m\u001b[43m(\u001b[49m\u001b[43mitem\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 1160\u001b[0m out\u001b[38;5;241m.\u001b[39mappend(item)\n\u001b[1;32m 1161\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m out\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/utils.py:773\u001b[0m, in \u001b[0;36mDispatch.__call__\u001b[0;34m(self, arg, *args, **kwargs)\u001b[0m\n\u001b[1;32m 769\u001b[0m \u001b[38;5;250m\u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 770\u001b[0m \u001b[38;5;124;03mCall the corresponding method based on type of argument.\u001b[39;00m\n\u001b[1;32m 771\u001b[0m \u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 772\u001b[0m meth \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mdispatch(\u001b[38;5;28mtype\u001b[39m(arg))\n\u001b[0;32m--> 773\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mmeth\u001b[49m\u001b[43m(\u001b[49m\u001b[43marg\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/base.py:1166\u001b[0m, in \u001b[0;36mnormalize_seq\u001b[0;34m(seq)\u001b[0m\n\u001b[1;32m 1164\u001b[0m \u001b[38;5;129m@normalize_token\u001b[39m\u001b[38;5;241m.\u001b[39mregister((\u001b[38;5;28mtuple\u001b[39m, \u001b[38;5;28mlist\u001b[39m))\n\u001b[1;32m 1165\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mnormalize_seq\u001b[39m(seq):\n\u001b[0;32m-> 1166\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mtype\u001b[39m(seq)\u001b[38;5;241m.\u001b[39m\u001b[38;5;18m__name__\u001b[39m, \u001b[43m_normalize_seq_func\u001b[49m\u001b[43m(\u001b[49m\u001b[43mseq\u001b[49m\u001b[43m)\u001b[49m\n",
+ " \u001b[0;31m[... skipping similar frames: Dispatch.__call__ at line 773 (1 times), _normalize_seq_func at line 1159 (1 times)]\u001b[0m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/base.py:1129\u001b[0m, in \u001b[0;36mnormalize_dict\u001b[0;34m(d)\u001b[0m\n\u001b[1;32m 1127\u001b[0m \u001b[38;5;129m@normalize_token\u001b[39m\u001b[38;5;241m.\u001b[39mregister((types\u001b[38;5;241m.\u001b[39mMappingProxyType, \u001b[38;5;28mdict\u001b[39m))\n\u001b[1;32m 1128\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mnormalize_dict\u001b[39m(d):\n\u001b[0;32m-> 1129\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mdict\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[43m_normalize_seq_func\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43msorted\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43md\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mitems\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mkey\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mlambda\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mkv\u001b[49m\u001b[43m:\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43mstr\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43mkv\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\n",
+ " \u001b[0;31m[... skipping similar frames: Dispatch.__call__ at line 773 (1 times), _normalize_seq_func at line 1159 (1 times)]\u001b[0m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/base.py:1166\u001b[0m, in \u001b[0;36mnormalize_seq\u001b[0;34m(seq)\u001b[0m\n\u001b[1;32m 1164\u001b[0m \u001b[38;5;129m@normalize_token\u001b[39m\u001b[38;5;241m.\u001b[39mregister((\u001b[38;5;28mtuple\u001b[39m, \u001b[38;5;28mlist\u001b[39m))\n\u001b[1;32m 1165\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mnormalize_seq\u001b[39m(seq):\n\u001b[0;32m-> 1166\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mtype\u001b[39m(seq)\u001b[38;5;241m.\u001b[39m\u001b[38;5;18m__name__\u001b[39m, \u001b[43m_normalize_seq_func\u001b[49m\u001b[43m(\u001b[49m\u001b[43mseq\u001b[49m\u001b[43m)\u001b[49m\n",
+ " \u001b[0;31m[... skipping similar frames: Dispatch.__call__ at line 773 (3 times), _normalize_seq_func at line 1159 (3 times), normalize_dict at line 1129 (1 times), normalize_seq at line 1166 (1 times)]\u001b[0m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/base.py:1129\u001b[0m, in \u001b[0;36mnormalize_dict\u001b[0;34m(d)\u001b[0m\n\u001b[1;32m 1127\u001b[0m \u001b[38;5;129m@normalize_token\u001b[39m\u001b[38;5;241m.\u001b[39mregister((types\u001b[38;5;241m.\u001b[39mMappingProxyType, \u001b[38;5;28mdict\u001b[39m))\n\u001b[1;32m 1128\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mnormalize_dict\u001b[39m(d):\n\u001b[0;32m-> 1129\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mdict\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[43m_normalize_seq_func\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43msorted\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43md\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mitems\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mkey\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mlambda\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mkv\u001b[49m\u001b[43m:\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43mstr\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43mkv\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\n",
+ " \u001b[0;31m[... skipping similar frames: Dispatch.__call__ at line 773 (2 times), _normalize_seq_func at line 1159 (2 times), normalize_seq at line 1166 (1 times)]\u001b[0m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/base.py:1166\u001b[0m, in \u001b[0;36mnormalize_seq\u001b[0;34m(seq)\u001b[0m\n\u001b[1;32m 1164\u001b[0m \u001b[38;5;129m@normalize_token\u001b[39m\u001b[38;5;241m.\u001b[39mregister((\u001b[38;5;28mtuple\u001b[39m, \u001b[38;5;28mlist\u001b[39m))\n\u001b[1;32m 1165\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mnormalize_seq\u001b[39m(seq):\n\u001b[0;32m-> 1166\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mtype\u001b[39m(seq)\u001b[38;5;241m.\u001b[39m\u001b[38;5;18m__name__\u001b[39m, \u001b[43m_normalize_seq_func\u001b[49m\u001b[43m(\u001b[49m\u001b[43mseq\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/base.py:1159\u001b[0m, in \u001b[0;36m_normalize_seq_func\u001b[0;34m(seq)\u001b[0m\n\u001b[1;32m 1157\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 1158\u001b[0m seen[\u001b[38;5;28mid\u001b[39m(item)] \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mlen\u001b[39m(seen), item\n\u001b[0;32m-> 1159\u001b[0m item \u001b[38;5;241m=\u001b[39m \u001b[43mnormalize_token\u001b[49m\u001b[43m(\u001b[49m\u001b[43mitem\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 1160\u001b[0m out\u001b[38;5;241m.\u001b[39mappend(item)\n\u001b[1;32m 1161\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m out\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/utils.py:773\u001b[0m, in \u001b[0;36mDispatch.__call__\u001b[0;34m(self, arg, *args, **kwargs)\u001b[0m\n\u001b[1;32m 769\u001b[0m \u001b[38;5;250m\u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 770\u001b[0m \u001b[38;5;124;03mCall the corresponding method based on type of argument.\u001b[39;00m\n\u001b[1;32m 771\u001b[0m \u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 772\u001b[0m meth \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mdispatch(\u001b[38;5;28mtype\u001b[39m(arg))\n\u001b[0;32m--> 773\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mmeth\u001b[49m\u001b[43m(\u001b[49m\u001b[43marg\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/base.py:1212\u001b[0m, in \u001b[0;36mnormalize_object\u001b[0;34m(o)\u001b[0m\n\u001b[1;32m 1209\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m _normalize_dataclass(o)\n\u001b[1;32m 1211\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m-> 1212\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43m_normalize_pickle\u001b[49m\u001b[43m(\u001b[49m\u001b[43mo\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 1213\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m \u001b[38;5;167;01mException\u001b[39;00m:\n\u001b[1;32m 1214\u001b[0m _maybe_raise_nondeterministic(\n\u001b[1;32m 1215\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mObject \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mo\u001b[38;5;132;01m!r}\u001b[39;00m\u001b[38;5;124m cannot be deterministically hashed. See \u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 1216\u001b[0m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mhttps://docs.dask.org/en/latest/custom-collections.html#implementing-deterministic-hashing \u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 1217\u001b[0m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mfor more information.\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 1218\u001b[0m )\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/base.py:1250\u001b[0m, in \u001b[0;36m_normalize_pickle\u001b[0;34m(o)\u001b[0m\n\u001b[1;32m 1247\u001b[0m buffers\u001b[38;5;241m.\u001b[39mclear()\n\u001b[1;32m 1248\u001b[0m pik \u001b[38;5;241m=\u001b[39m cloudpickle\u001b[38;5;241m.\u001b[39mdumps(o, protocol\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m5\u001b[39m, buffer_callback\u001b[38;5;241m=\u001b[39mbuffers\u001b[38;5;241m.\u001b[39mappend)\n\u001b[0;32m-> 1250\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mhash_buffer_hex\u001b[49m\u001b[43m(\u001b[49m\u001b[43mpik\u001b[49m\u001b[43m)\u001b[49m, [hash_buffer_hex(buf) \u001b[38;5;28;01mfor\u001b[39;00m buf \u001b[38;5;129;01min\u001b[39;00m buffers]\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/hashing.py:98\u001b[0m, in \u001b[0;36mhash_buffer_hex\u001b[0;34m(buf, hasher)\u001b[0m\n\u001b[1;32m 94\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mhash_buffer_hex\u001b[39m(buf, hasher\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mNone\u001b[39;00m):\n\u001b[1;32m 95\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 96\u001b[0m \u001b[38;5;124;03m Same as hash_buffer, but returns its result in hex-encoded form.\u001b[39;00m\n\u001b[1;32m 97\u001b[0m \u001b[38;5;124;03m \"\"\"\u001b[39;00m\n\u001b[0;32m---> 98\u001b[0m h \u001b[38;5;241m=\u001b[39m \u001b[43mhash_buffer\u001b[49m\u001b[43m(\u001b[49m\u001b[43mbuf\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mhasher\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 99\u001b[0m s \u001b[38;5;241m=\u001b[39m binascii\u001b[38;5;241m.\u001b[39mb2a_hex(h)\n\u001b[1;32m 100\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m s\u001b[38;5;241m.\u001b[39mdecode()\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/hashing.py:88\u001b[0m, in \u001b[0;36mhash_buffer\u001b[0;34m(buf, hasher)\u001b[0m\n\u001b[1;32m 86\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m hasher \u001b[38;5;129;01min\u001b[39;00m hashers:\n\u001b[1;32m 87\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[0;32m---> 88\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mhasher\u001b[49m\u001b[43m(\u001b[49m\u001b[43mbuf\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 89\u001b[0m \u001b[38;5;28;01mexcept\u001b[39;00m (\u001b[38;5;167;01mTypeError\u001b[39;00m, \u001b[38;5;167;01mOverflowError\u001b[39;00m):\n\u001b[1;32m 90\u001b[0m \u001b[38;5;28;01mpass\u001b[39;00m\n",
+ "File \u001b[0;32m/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/dask/hashing.py:44\u001b[0m, in \u001b[0;36m_hash_xxhash\u001b[0;34m(buf)\u001b[0m\n\u001b[1;32m 40\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21m_hash_xxhash\u001b[39m(buf):\n\u001b[1;32m 41\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 42\u001b[0m \u001b[38;5;124;03m Produce a 8-bytes hash of *buf* using xxHash.\u001b[39;00m\n\u001b[1;32m 43\u001b[0m \u001b[38;5;124;03m \"\"\"\u001b[39;00m\n\u001b[0;32m---> 44\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43mxxhash\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mxxh64\u001b[49m\u001b[43m(\u001b[49m\u001b[43mbuf\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;241m.\u001b[39mdigest()\n",
+ "\u001b[0;31mKeyboardInterrupt\u001b[0m: "
+ ]
+ }
+ ],
+ "source": [
+ "# import os\n",
+ "# import tempfile\n",
+ "# import shutil\n",
+ "# from contextlib import contextmanager\n",
+ "\n",
+ "# @contextmanager\n",
+ "# def twd():\n",
+ " \n",
+ "# pwd = os.getcwd()\n",
+ "# temp_dir = tempfile.mkdtemp()\n",
+ " \n",
+ "# try:\n",
+ "# os.chdir(temp_dir)\n",
+ "# yield\n",
+ "# finally:\n",
+ "# os.chdir(pwd)\n",
+ "# shutil.rmtree(temp_dir)\n",
+ "\n",
+ "# with twd():\n",
+ "\n",
+ "fit_all(atoms_list)"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 7,
+ "metadata": {
+ "tags": []
+ },
+ "outputs": [],
+ "source": [
+ "import pandas as pd\n",
+ "\n",
+ "df = pd.read_parquet('mace-mp/MACE-MP(M).parquet')"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 8,
+ "metadata": {},
+ "outputs": [
+ {
+ "data": {
+ "text/html": [
+ "\n",
+ "\n",
+ "
\n",
+ " \n",
+ " \n",
+ " | \n",
+ " formula | \n",
+ " method | \n",
+ " volumes | \n",
+ " energies | \n",
+ " K | \n",
+ "
\n",
+ " \n",
+ " \n",
+ " \n",
+ " | 0 | \n",
+ " Ac2O3 | \n",
+ " MACE-MP(M) | \n",
+ " [82.36010147441682, 85.41047560309894, 88.4608... | \n",
+ " [-39.47665786743164, -39.65583419799805, -39.7... | \n",
+ " 95.869141 | \n",
+ "
\n",
+ " \n",
+ " | 1 | \n",
+ " Ac4 | \n",
+ " MACE-MP(M) | \n",
+ " [166.09086069175856, 172.2423740507126, 178.39... | \n",
+ " [-16.326059341430664, -16.406923294067383, -16... | \n",
+ " 25.409891 | \n",
+ "
\n",
+ " \n",
+ " | 3 | \n",
+ " Ac16S24 | \n",
+ " MACE-MP(M) | \n",
+ " [1006.5670668063424, 1043.84732853991, 1081.12... | \n",
+ " [-249.42129516601562, -250.79556274414062, -25... | \n",
+ " 61.372858 | \n",
+ "
\n",
+ " \n",
+ "
\n",
+ "